Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASVSEKYQPTGKEVPFGGGRFLLSHRLGNGSFGDIFEGYDKKSHRIVAVKLERKKARYPQLSYESKVYRVLHQPPVGQNEVNPKQLFAEGSNHSVVNGGTAQGDSNNTPSNLPQSVNATAQQQRKSLEISIVVGIPQIYYFDSEGDYNIMVMEMCGPSLEDVFNYCHRRFSLKTVLMIADQLLHRIQYFHEKGFVHRDIKPENFVFGCRSKAHILYIIDYGLSKLYWEVKKNSHIPFAEGRPLTGTARYCSTNVHRGFEQSRRDDLESIGFLLIYFLRGNLPWQGIQAKDQQIKTIKIGETKIATPLEELCKGMPKEFLNYCQYCRSLSFTQKPDYDSLRRLFRDLGKRLGLTLPARDLPSGNFCAANRTGAKPSNPLAVPAMLSTDITSPTDSRLLSVVSESTVNSRRSHPFQTPSTVAAQVLPTLEDVDPMRGPYDWCFDWFCKRQMEVKRGMEEQSRQQRLETQMSAIASRNSELRLEDVSDVMNGSTQRDKNSAFGSKRPMFSSPLQPDRLRM
4HNF Chain:A (8-285)------------------GNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVK---PQLHIESKI-------------------------YKMMQGG---------------------------------VGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFS--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4HNF) :4HNF_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4HNF
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 19-OCT-12 XXXX

Ligand:

Ligand pdb file :4HNF_16W_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :16W_A_3
Ligand Type:non-polymer
Ligand Weight:359.815
Ligand Info:3-[(3-CHLOROPHENOXY)METHYL]-1-(TETRAHYDRO-2H-PYRAN-4-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
Cofactor(s):
4HNF/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4HNF_16W_A_3_Into_4HNF_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.70 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.27 [pKd]
Docking affinity (XScore Software):9.12 [pKd]
Docking affinity (DSX-Score Software):5.95 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir